2-(2-methylsulfonylethyl)benzenethiol

C9H12O2S2 — CID 54155278

IUPAC2-(2-methylsulfonylethyl)benzenethiol
SMILESCS(=O)(=O)CCc1ccccc1S
InChIInChI=1S/C9H12O2S2/c1-13(10,11)7-6-8-4-2-3-5-9(8)12/h2-5,12H,6-7H2,1H3
InChIKeyOKPPLVKJPUGCNR-UHFFFAOYSA-N
MW216.33 g/mol
LogP1.56
Rot. Bonds3

About 2-(2-methylsulfonylethyl)benzenethiol

2-(2-methylsulfonylethyl)benzenethiol (PubChem CID 54155278) has the molecular formula C9H12O2S2 and a molecular weight of 216.33 g/mol. Its IUPAC name is 2-(2-methylsulfonylethyl)benzenethiol.

Molecular Properties

Compound Name2-(2-methylsulfonylethyl)benzenethiol
PubChem CID54155278
Molecular FormulaC9H12O2S2
Molecular Weight216.33 g/mol
Exact Mass216.03
IUPAC Name2-(2-methylsulfonylethyl)benzenethiol
SMILESCS(=O)(=O)CCc1ccccc1S
InChIInChI=1S/C9H12O2S2/c1-13(10,11)7-6-8-4-2-3-5-9(8)12/h2-5,12H,6-7H2,1H3
InChIKeyOKPPLVKJPUGCNR-UHFFFAOYSA-N
XLogP1.56
TPSA34.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfonylethyl)benzenethiol?
The IUPAC name of 2-(2-methylsulfonylethyl)benzenethiol (CID 54155278) is 2-(2-methylsulfonylethyl)benzenethiol.
What is the SMILES notation for 2-(2-methylsulfonylethyl)benzenethiol?
The canonical SMILES for 2-(2-methylsulfonylethyl)benzenethiol is CS(=O)(=O)CCc1ccccc1S.
What is the InChIKey of 2-(2-methylsulfonylethyl)benzenethiol?
The InChIKey is OKPPLVKJPUGCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2S2/c1-13(10,11)7-6-8-4-2-3-5-9(8)12/h2-5,12H,6-7H2,1H3.
What are the key properties of 2-(2-methylsulfonylethyl)benzenethiol?
2-(2-methylsulfonylethyl)benzenethiol has a molecular weight of 216.33 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfonylethyl)benzenethiol is sourced from PubChem (CID 54155278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).